tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate

C13H21N5O5 — CID 104933036

IUPACtert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
SMILESCOc1ncnc(NCCCNC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O5/c1-13(2,3)23-12(19)15-7-5-6-14-10-9(18(20)21)11(22-4)17-8-16-10/h8H,5-7H2,1-4H3,(H,15,19)(H,14,16,17)
InChIKeyFPKJZAVSOZJDRL-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.72
Rot. Bonds7

About tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 104933036) has the molecular formula C13H21N5O5 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
PubChem CID104933036
Molecular FormulaC13H21N5O5
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC Nametert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
SMILESCOc1ncnc(NCCCNC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O5/c1-13(2,3)23-12(19)15-7-5-6-14-10-9(18(20)21)11(22-4)17-8-16-10/h8H,5-7H2,1-4H3,(H,15,19)(H,14,16,17)
InChIKeyFPKJZAVSOZJDRL-UHFFFAOYSA-N
XLogP1.72
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048476
tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 80861313
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate
CID 103880078
6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
CID 107489618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate (CID 104933036) is tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate is COc1ncnc(NCCCNC(=O)OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is FPKJZAVSOZJDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O5/c1-13(2,3)23-12(19)15-7-5-6-14-10-9(18(20)21)11(22-4)17-8-16-10/h8H,5-7H2,1-4H3,(H,15,19)(H,14,16,17).
What are the key properties of tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 327.34 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 104933036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).